N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C19H17BrN4O2S2 — CID 2213091

IUPACN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O2S2/c1-2-9-24-17(11-21-18(26)16-4-3-10-27-16)22-23-19(24)28-12-15(25)13-5-7-14(20)8-6-13/h2-8,10H,1,9,11-12H2,(H,21,26)
InChIKeyKEULKJXAPRCMET-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.19
Rot. Bonds9

About N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 2213091) has the molecular formula C19H17BrN4O2S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID2213091
Molecular FormulaC19H17BrN4O2S2
Molecular Weight477.41 g/mol
Exact Mass476.00
IUPAC NameN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O2S2/c1-2-9-24-17(11-21-18(26)16-4-3-10-27-16)22-23-19(24)28-12-15(25)13-5-7-14(20)8-6-13/h2-8,10H,1,9,11-12H2,(H,21,26)
InChIKeyKEULKJXAPRCMET-UHFFFAOYSA-N
XLogP4.19
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
N-[2-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2212788
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
N-[1-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-3-methylbutyl]-2-thiophenecarboxamide
CID 2958287
Ethyl 2-[[4-benzyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159393
1-(3-bromophenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 666132
N-[(5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 1313606
N-{[4-ethyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2213806
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
CID 2571333
2-bromo-N-[(4-ethyl-5-{[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497674
N-{1-[4-allyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 9549126
2-bromo-N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6495946

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 2213091) is N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is KEULKJXAPRCMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S2/c1-2-9-24-17(11-21-18(26)16-4-3-10-27-16)22-23-19(24)28-12-15(25)13-5-7-14(20)8-6-13/h2-8,10H,1,9,11-12H2,(H,21,26).
What are the key properties of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 477.41 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 2213091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).